1-butanoylazetidine-3-carboxylic acid

C8H13NO3 — CID 21076139

IUPAC1-butanoylazetidine-3-carboxylic acid
SMILESCCCC(=O)N1CC(C(=O)O)C1
InChIInChI=1S/C8H13NO3/c1-2-3-7(10)9-4-6(5-9)8(11)12/h6H,2-5H2,1H3,(H,11,12)
InChIKeyXVHBEYQPLMHTOM-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.33
Rot. Bonds3

About 1-butanoylazetidine-3-carboxylic acid

1-butanoylazetidine-3-carboxylic acid (PubChem CID 21076139) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 1-butanoylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-butanoylazetidine-3-carboxylic acid
PubChem CID21076139
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name1-butanoylazetidine-3-carboxylic acid
SMILESCCCC(=O)N1CC(C(=O)O)C1
InChIInChI=1S/C8H13NO3/c1-2-3-7(10)9-4-6(5-9)8(11)12/h6H,2-5H2,1H3,(H,11,12)
InChIKeyXVHBEYQPLMHTOM-UHFFFAOYSA-N
XLogP0.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butanoylazetidine-3-carboxylic acid?
The IUPAC name of 1-butanoylazetidine-3-carboxylic acid (CID 21076139) is 1-butanoylazetidine-3-carboxylic acid.
What is the SMILES notation for 1-butanoylazetidine-3-carboxylic acid?
The canonical SMILES for 1-butanoylazetidine-3-carboxylic acid is CCCC(=O)N1CC(C(=O)O)C1.
What is the InChIKey of 1-butanoylazetidine-3-carboxylic acid?
The InChIKey is XVHBEYQPLMHTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-2-3-7(10)9-4-6(5-9)8(11)12/h6H,2-5H2,1H3,(H,11,12).
What are the key properties of 1-butanoylazetidine-3-carboxylic acid?
1-butanoylazetidine-3-carboxylic acid has a molecular weight of 171.20 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoylazetidine-3-carboxylic acid is sourced from PubChem (CID 21076139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).